N-(2-chlorophenyl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 857524
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)Nc2c(Cl)cccc2)OCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCOC(C1)C(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C19H25ClN4O2/c1-4-24-14(3)15(13(2)22-24)11-23-9-10-26-18(12-23)19(25)21-17-8-6-5-7-16(17)20/h5-8,18H,4,9-12H2,1-3H3,(H,21,25)
• InChIKey: NTEIOVKMDWQPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chlorophenyl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-(2-chlorophenyl)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]morpholine-2-carboxamide
• 别名: N-(2-chlorophenyl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.712646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5565646
• LogD (pH = 7.4): 2.4951532
• Log P: 2.5400279
• 摩尔折射率: 115.9804 cm^3
• 极化性: 39.485565 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5